1-(2-fluorophenyl)-2-(4-trityloxybut-3-en-2-yloxy)ethanone

C31H27FO3 — CID 70559967

IUPAC1-(2-fluorophenyl)-2-(4-trityloxybut-3-en-2-yloxy)ethanone
SMILESCC(C=COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC(=O)c1ccccc1F
InChIInChI=1S/C31H27FO3/c1-24(34-23-30(33)28-19-11-12-20-29(28)32)21-22-35-31(25-13-5-2-6-14-25,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-22,24H,23H2,1H3
InChIKeyTVYBJVTXUHVAAC-UHFFFAOYSA-N
MW466.55 g/mol
LogP6.94
Rot. Bonds10

About 1-(2-fluorophenyl)-2-(4-trityloxybut-3-en-2-yloxy)ethanone

1-(2-fluorophenyl)-2-(4-trityloxybut-3-en-2-yloxy)ethanone (PubChem CID 70559967) has the molecular formula C31H27FO3 and a molecular weight of 466.55 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-2-(4-trityloxybut-3-en-2-yloxy)ethanone.

Molecular Properties

Compound Name1-(2-fluorophenyl)-2-(4-trityloxybut-3-en-2-yloxy)ethanone
PubChem CID70559967
Molecular FormulaC31H27FO3
Molecular Weight466.55 g/mol
Exact Mass466.19
IUPAC Name1-(2-fluorophenyl)-2-(4-trityloxybut-3-en-2-yloxy)ethanone
SMILESCC(C=COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC(=O)c1ccccc1F
InChIInChI=1S/C31H27FO3/c1-24(34-23-30(33)28-19-11-12-20-29(28)32)21-22-35-31(25-13-5-2-6-14-25,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-22,24H,23H2,1H3
InChIKeyTVYBJVTXUHVAAC-UHFFFAOYSA-N
XLogP6.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorophenyl)-2-(1-phenylethoxy)ethanone
CID 62031430
1-(2-fluorophenyl)-2-(3-phenylprop-2-enoxy)ethanone
CID 76931527
1-(2-fluorophenyl)-2-(2-propan-2-ylphenoxy)ethanone
CID 43413870
2-but-3-enoxy-1-(2-fluorophenyl)ethanone
CID 62030066
3-amino-1-(2-fluorophenyl)butan-1-one
CID 81462850
1-(2-fluorophenyl)-4,4-dimethoxybutane-1,3-dione
CID 62744150
1-(2-fluorophenyl)-3-propoxypropan-1-one
CID 105085598
1-(2-fluorophenyl)butan-1-one;2-propoxybutane
CID 156796432
2-(1-iodoethoxy)-1-(2-methylphenyl)ethanone
CID 166958709
4-amino-1-(2-fluorophenyl)-3-methylbutan-1-one
CID 116596540
1-(2-fluorophenyl)-2-[methyl(propan-2-yl)amino]ethanone
CID 43219744
1-(2-fluorophenyl)butane-1,3-dione
CID 15169784

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-2-(4-trityloxybut-3-en-2-yloxy)ethanone?
The IUPAC name of 1-(2-fluorophenyl)-2-(4-trityloxybut-3-en-2-yloxy)ethanone (CID 70559967) is 1-(2-fluorophenyl)-2-(4-trityloxybut-3-en-2-yloxy)ethanone.
What is the SMILES notation for 1-(2-fluorophenyl)-2-(4-trityloxybut-3-en-2-yloxy)ethanone?
The canonical SMILES for 1-(2-fluorophenyl)-2-(4-trityloxybut-3-en-2-yloxy)ethanone is CC(C=COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC(=O)c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-2-(4-trityloxybut-3-en-2-yloxy)ethanone?
The InChIKey is TVYBJVTXUHVAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FO3/c1-24(34-23-30(33)28-19-11-12-20-29(28)32)21-22-35-31(25-13-5-2-6-14-25,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-22,24H,23H2,1H3.
What are the key properties of 1-(2-fluorophenyl)-2-(4-trityloxybut-3-en-2-yloxy)ethanone?
1-(2-fluorophenyl)-2-(4-trityloxybut-3-en-2-yloxy)ethanone has a molecular weight of 466.55 g/mol, XLogP of 6.94, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-2-(4-trityloxybut-3-en-2-yloxy)ethanone is sourced from PubChem (CID 70559967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).